Work

An Extended Hückel Theory Parameter Set for Efficient Electronic Structure Calculations of SiGe Alloys

Year: 2025

Type: article

Abstract: A new parameterization for Si and Ge in the framework of the extended Hückel theory (EHT) is presented and its application in calculating the band structure of strained and unstrained SiGe alloys with varying Ge content is shown. The variation of the bandgap and electron/hole effective masses caused by the random distribution of Si and Ge atoms in the alloy is investigated. The parameter set is further verified by combining it with an existing parameterization for C, highlighting the key advantage of EHT over standard tight binding methods: the atom‐centered EHT approach allows an easy combination of parameter sets. By unfolding the alloy supercell band structure back into the primitive cell Brillouin zone, the effect of alloy composition on the electronic structure is visualized and the effect of neighboring C atoms on the bandgap is investigated.

Source: physica status solidi (RRL) - Rapid Research Letters

DOI: 10.1002/pssr.202500087

Authors: Daniel Dick, Florian Fuchs, Jörg Schuster, Sibylle Gemming

Institutions: Chemnitz University of Technology, Fraunhofer Institute for Electronic Nano Systems

Language: English

Topic: Advancements in Semiconductor Devices and Circuit Design

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,430

Funder: Deutsche Forschungsgemeinschaft